#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005718
loop_
_publ_author_name
'Scapens, David'
'Adams, Harry'
'Johnson, Tony R.'
'Mann, Brian E.'
'Sawle, Philip'
'Aqil, Rehan'
'Perrior, Trevor'
'Motterlini, Roberto'
_publ_section_title
;
 [(Eta-C5H4R)Fe(CO)2X], X = Cl, Br, I, NO3, CO2Me and
 [(eta-C5H4R)Fe(CO)3]+, R = (CH2)nCO2Me (n = 0-2), and CO2CH2CH2OH: a
 new group of CO-releasing molecules.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4962
_journal_page_last               4973
_journal_paper_doi               10.1039/b704832g
_journal_year                    2007
_chemical_formula_sum            'C9 H7 Fe N O7'
_chemical_formula_weight         297.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.053(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.037(2)
_cell_length_b                   8.134(2)
_cell_length_c                   19.058(6)
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.17
_cell_measurement_theta_min      2.99
_cell_volume                     1084.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10058
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1710
_reflns_number_total             1878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704832g.txt
_cod_data_source_block           ime127
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.00332(5) 1.11327(4) 0.136060(17) 0.0104(2) Uani 1 1 d . . .
N2 N 1.0234(3) 0.7627(2) 0.11743(11) 0.0131(4) Uani 1 1 d . . .
O1 O 1.3387(3) 1.2859(2) 0.09378(12) 0.0270(5) Uani 1 1 d . . .
O2 O 1.1822(3) 1.0251(2) 0.27810(10) 0.0260(5) Uani 1 1 d . . .
O3 O 0.5325(3) 0.87981(18) 0.18527(10) 0.0174(4) Uani 1 1 d . . .
O4 O 0.6104(3) 0.82701(19) 0.07567(9) 0.0149(4) Uani 1 1 d . . .
O5 O 0.9613(3) 0.7572(2) 0.17514(9) 0.0173(4) Uani 1 1 d . . .
O6 O 1.0477(3) 0.6399(2) 0.08148(11) 0.0198(4) Uani 1 1 d . . .
O7 O 1.0674(3) 0.90534(18) 0.09072(10) 0.0136(4) Uani 1 1 d . . .
C1 C 1.2128(4) 1.2131(3) 0.11098(14) 0.0186(6) Uani 1 1 d . . .
C2 C 1.1152(4) 1.0562(3) 0.22305(14) 0.0173(5) Uani 1 1 d . . .
C3 C 0.7571(3) 1.1921(3) 0.18082(13) 0.0136(5) Uani 1 1 d . . .
H3 H 0.7329 1.1790 0.2313 0.016 Uiso 1 1 calc R . .
C4 C 0.8490(3) 1.3280(3) 0.15191(13) 0.0144(5) Uani 1 1 d . . .
H4 H 0.8989 1.4283 0.1781 0.017 Uiso 1 1 calc R . .
C5 C 0.8471(4) 1.2992(3) 0.07760(14) 0.0149(5) Uani 1 1 d . . .
H5 H 0.8989 1.3752 0.0430 0.018 Uiso 1 1 calc R . .
C6 C 0.7621(4) 1.1445(3) 0.06153(13) 0.0128(5) Uani 1 1 d . . .
H6 H 0.7417 1.0927 0.0138 0.015 Uiso 1 1 calc R . .
C7 C 0.7053(3) 1.0776(3) 0.12544(13) 0.0119(5) Uani 1 1 d . . .
C8 C 0.6074(4) 0.9191(3) 0.13369(13) 0.0127(5) Uani 1 1 d . . .
C9 C 0.5328(4) 0.6625(3) 0.08024(14) 0.0190(5) Uani 1 1 d . . .
H9A H 0.5945 0.6075 0.1224 0.028 Uiso 1 1 calc R . .
H9B H 0.5565 0.5998 0.0381 0.028 Uiso 1 1 calc R . .
H9C H 0.3949 0.6693 0.0833 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 94.00(12) . . ?
C1 Fe1 O7 92.25(10) . . ?
C2 Fe1 O7 94.80(9) . . ?
C1 Fe1 C4 96.55(11) . . ?
C2 Fe1 C4 105.20(10) . . ?
O7 Fe1 C4 157.45(9) . . ?
C1 Fe1 C7 151.15(10) . . ?
C2 Fe1 C7 112.55(11) . . ?
O7 Fe1 C7 96.38(9) . . ?
C4 Fe1 C7 66.58(9) . . ?
C1 Fe1 C3 134.74(10) . . ?
C2 Fe1 C3 90.23(11) . . ?
O7 Fe1 C3 132.28(8) . . ?
C4 Fe1 C3 39.49(10) . . ?
C7 Fe1 C3 39.53(9) . . ?
C1 Fe1 C6 113.07(11) . . ?
C2 Fe1 C6 152.14(11) . . ?
O7 Fe1 C6 90.76(9) . . ?
C4 Fe1 C6 66.69(9) . . ?
C7 Fe1 C6 39.61(10) . . ?
C3 Fe1 C6 66.35(10) . . ?
C1 Fe1 C5 86.10(11) . . ?
C2 Fe1 C5 144.39(10) . . ?
O7 Fe1 C5 120.80(9) . . ?
C4 Fe1 C5 39.81(10) . . ?
C7 Fe1 C5 65.85(9) . . ?
C3 Fe1 C5 65.95(10) . . ?
C6 Fe1 C5 39.04(10) . . ?
O5 N2 O6 123.5(2) . . ?
O5 N2 O7 119.92(19) . . ?
O6 N2 O7 116.6(2) . . ?
C8 O4 C9 115.31(19) . . ?
N2 O7 Fe1 120.81(15) . . ?
O1 C1 Fe1 175.3(2) . . ?
O2 C2 Fe1 177.8(2) . . ?
C4 C3 C7 108.2(2) . . ?
C4 C3 Fe1 69.68(14) . . ?
C7 C3 Fe1 70.04(14) . . ?
C4 C3 H3 125.9 . . ?
C7 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.4(2) . . ?
C3 C4 Fe1 70.83(13) . . ?
C5 C4 Fe1 70.89(13) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 126.3 . . ?
C6 C5 C4 108.6(2) . . ?
C6 C5 Fe1 70.27(13) . . ?
C4 C5 Fe1 69.30(13) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C5 C6 C7 107.7(2) . . ?
C5 C6 Fe1 70.69(13) . . ?
C7 C6 Fe1 69.98(14) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C3 C7 C6 108.1(2) . . ?
C3 C7 C8 125.2(2) . . ?
C6 C7 C8 126.7(2) . . ?
C3 C7 Fe1 70.42(14) . . ?
C6 C7 Fe1 70.41(14) . . ?
C8 C7 Fe1 125.50(16) . . ?
O3 C8 O4 124.9(2) . . ?
O3 C8 C7 124.5(2) . . ?
O4 C8 C7 110.6(2) . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.791(3) . ?
Fe1 C2 1.819(3) . ?
Fe1 O7 1.9729(17) . ?
Fe1 C4 2.095(2) . ?
Fe1 C7 2.105(3) . ?
Fe1 C3 2.110(3) . ?
Fe1 C6 2.111(3) . ?
Fe1 C5 2.116(2) . ?
N2 O5 1.226(3) . ?
N2 O6 1.233(3) . ?
N2 O7 1.317(3) . ?
O1 C1 1.142(3) . ?
O2 C2 1.133(3) . ?
O3 C8 1.206(3) . ?
O4 C8 1.337(3) . ?
O4 C9 1.451(3) . ?
C3 C4 1.421(4) . ?
C3 C7 1.426(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.434(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.413(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.429(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.479(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
